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Substance Name: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,5-dihydro-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:6)
RN: 114082-56-3
InChIKey: RGEQDJPBCCKBNX-AIXNMGRTSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C28-H30-N8-O7-S.6H2-O

Molecular Weight

  • 622.66
 
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Names and Synonyms

  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,5-dihydro-5-oxo-2-(1-piperazinyl)pyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:6)

Registry Numbers

CAS Registry Number

  • 114082-56-3

System Generated Number

  • 0114082563

Molecular Formulas

Molecular Formula

  • C28-H30-N8-O7-S.6H2-O

Molecular Formula Fragments

  • C28-H30-N8-O7-S
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C28H30N8O7S/c1-28(2)20(26(42)43)36-24(41)18(25(36)44-28)33-23(40)17(13-3-5-14(37)6-4-13)32-22(39)16-12-30-21-15(19(16)38)11-31-27(34-21)35-9-7-29-8-10-35/h3-6,11-12,17-18,20,25,29,37H,7-10H2,1-2H3,(H,32,39)(H,33,40)(H,42,43)(H,30,31,34,38)/t17?,18-,20+,25-/m1/s1

InChIKey

RGEQDJPBCCKBNX-AIXNMGRTSA-N

Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccc(cc3)O)NC(=O)c4cnc-5[nH]c(ncc5c4=O)N6CCNCC6)C(=O)O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 700mg/kg (700mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 107, Pg. 592, 1987.